(1S,7Aalpha)-1beta-Ethoxy-3beta,7beta-epoxy-4-methylene-6alpha-acetoxy-7-(chloromethyl)octahydrocyclopenta[c]pyran-4aalpha-ol
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL1270551 | |
| PubChem: | 49831713 | |
| IUPAC: | [(1R,3S,4S,6R,7S,8S)-3-(chloromethyl)-8-ethoxy-6-hydroxy-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate | |
| Standard InChI: | InChI=1S/C14H19ClO6/c1-4-18-12-10-13(17)5-9(19-8(3)16)14(10,6-15)21-11(20-12)7(13)2/h9-12,17H,2,4-6H2,1,3H3/t9-,10-,11-,12-,13-,14+/m0/s1 | |
| Standard InChI Key: | NRJFYYSNYKMATB-LQSBQDLSSA-N | |
| SMILES: | CCO[C@H]1O[C@H]2O[C@]3([C@@H]1[C@](C2=C)(O)C[C@@H]3OC(=O)C)CCl | |
Molecular propeties
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| AlogP: | 0.95 | |
|---|---|---|
| Hydrogen bonds acceptors: | 6 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 4 | |
| Number of rings: | 4 | |
| Molecular Weight: | 318.09 | |
| Topological polar surface area: | 74.2 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.786 | |
| Number of carbons: | 15 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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